(3R,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 720853
• 分子式: C17H25ClFN3O
• 平均质量: 341.8513032
• 单一同位素质量: 341.16701834
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)Cl)F)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C17H25ClFN3O/c1-20-6-8-22(9-7-20)16-4-5-21(12-17(16)23)11-13-2-3-14(18)15(19)10-13/h2-3,10,16-17,23H,4-9,11-12H2,1H3/t16-,17-/m1/s1
• InChIKey: AUFFBJHLNOUYSS-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(4-chloro-3-fluorobenzyl)-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1224103
• LogD (pH = 7.4): 0.64691514
• Log P: 1.8450202
• 摩尔折射率: 92.2202 cm^3
• 极化性: 35.882328 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -0.74
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3